Dislocation structure and transport properties of low-angle tilt boundaries in high-temperature superconductors

A theoretical model that describes split grain-boundary dislocations in low-angle tilt boundaries of high-temperature superconductors is suggested. It is shown that the dissociation of dislocations in low-angle tilt boundaries is usually accompanied by a decrease in their elastic energy and causes an increase in the critical current density across the boundaries in high-temperature superconductors.     

Influence of coherent nanoinclusions on stress-driven migration of low-angle grain boundaries in nanocomposites

A theoretical model that effectively describes stress-driven migration of low-angle tilt grain boundaries in nanocomposites with nanocrystalline or ultrafine-grained metallic matrices containing ensembles of coherent nanoinclusions has been developed. Within this model, low-angle tilt boundaries have been considered as walls of edge dislocations that, under the influence of stress, slip in the metallic matrix and can penetrate into nanoinclusions. The dislocation dynamics simulation has revealed three main regimes of the stress-driven migration of low-angle grain boundaries. In the first regime, migrating grain boundaries are completely retarded by nanoinclusions and their migration is quickly terminated, while dislocations forming grain boundaries reach equilibrium positions. In the second regime, some segments of the migrating grain boundaries are pinned by nanoinclusions, whereas the other segments continue to migrate over long distances. In the third regime, all segments of grain boundaries (except for the segments located at the boundaries of inclusions) migrate over long distances. The characteristics of these regimes have been investigated, and the critical shear stresses for transitions between the regimes have been calculated.     

To the Question of Forming Geometrically Necessary Disclinations in Triple Junctions of Grain Boundaries in Metals

The Bollman and King models are tested by means of molecular dynamics simulation for the formation of geometrically necessary disclinations in triple junctions of grain boundaries in metals. It is shown that the stresses arising in a triple junction due to the non-multiple lengths of low-angle tilt boundaries to the distance between grain boundary dislocations is not compensated for mainly by the formation of an additional disclination in the junction (the King model) but by the bending of one or several grain boundaries, accompanied by the displacement of grain boundary dislocations. A triple junction of the Bollman U-type (containing a geometrically necessary disclination) is not formed at the conjugation of tilt boundaries with common misorientation along the junction or at the conjugation of mixed-type boundaries.     

晶界对纳米多晶铝中冲击波阵面结构影响的分子动力学研究

用分子动力学方法研究了纳米多晶铝在冲击加载下的冲击波阵面结构及塑性变形机理.模拟研究结果表明:在弹性先驱波之后,是晶界间滑移和变形主导了前期的塑性变形机理;然后是不全位错在界面上成核和向晶粒内传播,然后在晶粒内形成堆垛层错、孪晶和全位错的过程主导了后期的塑性变形机理.冲击波阵面扫过之后留下的结构特征是堆垛层错和孪晶留在晶粒内,大部分全位错则湮灭于对面晶界.这个由两阶段塑性变形过程导致的时序性塑性波阵面结构是过去未见报道过的. 关键词： 晶界 塑性变形 冲击波阵面 分子动力学     

Influence of grain boundary sliding on fracture toughness of nanocrystalline ceramics

A theoretical model is proposed describing a new physical microscopic mechanism of increased fracture toughness of nanocrystalline ceramics. According to this model, when a ceramic with a microcrack is deformed, intensive grain boundary sliding occurs near the crack tip under certain conditions. This sliding is accompanied by the formation of an array of disclination dipoles (rotational defects) producing elastic stresses. These stresses partially compensate the high local stresses concentrated near the microcrack tip and thereby hamper the microcrack growth. The proposed model is used to theoretically estimate the increase in the critical microcrack length (the length above which the catastrophic growth of microcracks occurs) caused by the formation of disclination dipoles during grain boundary sliding in nanoceramics. The increase in the critical microcrack length is a quantitative characteristic of the increased fracture toughness of nanoceramics.     

Grain-boundary dislocations and enhanced diffusion in nanocrystalline bulk materials and films

A theoretical model is suggested which describes the transformations of grain-boundary dislocation walls and their influence on diffusion processes in nanocrystalline materials fabricated under highly non-equilibrium conditions. It is shown that the decay of boundary dislocation walls of finite extent, occurring via the climb of boundary dislocations and the corresponding emission of vacancies, is capable of highly enhancing the grain-boundary diffusion in nanocrystalline materials. The enhanced diffusion, in turn, strongly affects the deformation behaviour of nanocrystalline materials. In the case of nanocrystalline films deposited on to substrates, the effects of misfit stresses on the transformations of boundary dislocation walls and the diffusion are analysed. It is demonstrated that the mean diffusion coefficient in a nanocrystalline film may increase by approximately several orders of magnitude owing to misfit stresses.     

Special interaction between quasiperiodic grain boundaries and lattice dislocations in crystalline solids

A theoretical model is suggested which describes phason imperfections (specific excitations) in a quasiperiodic grain boundary in a polycrystalline solid as dilatation flexes. In the framework of the model, an elastic stress field of the quasiperiodic grain boundary is calculated as a stress field created by an ensemble of dilatation flexes (phason imperfections) located in the boundary. It is shown that there is a special elastic interaction between crystal lattice defects and quasiperiodic grain boundaries comprising phason imperfections. The strengthening effect in plastically deformed polycrystalline solids is quantitatively described which is related to the special elastic interaction between lattice dislocations and quasiperiodic grain boundaries. Received: 29 October 1996 / Revised: 22 August 1997 / Accepted: 13 November 1997     

Dislocation emission from interphase boundaries in deformed nanocomposites

A theoretical model for emission of lattice dislocations from small-angle interphase boundaries characterized by both orientational and dilatational misfit in deformed nanocomposites is proposed. With allowance for the free surface of the material, the forces acting upon the dislocation structures of the interphase boundaries are calculated, through which the dependences of the critical shear stress for dislocation emission on different parameters of the boundary are found. It is shown that the influence of dilatational misfit and proximity of the interphase boundary to the free surface on dislocation emission is insignificant. It is established that the ability of interphase boundaries to emit dislocations is not uniform: emission of certain dislocations is facilitated as compared to ordinary small-angle grain boundaries, while emission of other dislocations may be inhibited.     

Interaction of dislocation pile-up with a low-angle tilt boundary: a discrete dislocation dynamics study

Abstract

The pile-up of dislocations between two low-angle tilt boundaries (LATB) in an fcc crystal was simulated using three-dimensional discrete dislocation dynamics. The LATB was constructed using glissile edge dislocations stacked on each other. The dislocations in the pile-up were chosen such that their reactions with the dislocations in the LATB resulted in glissile junctions. Parallel pairs of dislocations were inserted to a maximum allowable value estimated from theoretical expressions. A resolved shear stress was applied and increased in steps so as to move the dislocations in the pile-up towards the boundaries. The shear stress required to break the lead dislocation from the wall was determined for varying spacings between the two boundaries. The shear stress and boundary spacing followed the Hall–Petch type relation. Dislocation pile-ups without a LATB were also simulated. The spacing of the dislocations in the pile-up with LATB was found to be closer (ie higher dislocation density) than that without LATB. It was shown through analytical expressions that LATB exerts an attractive force on the dislocations in the pile-up thereby creating a denser pile-up.     

Emission of partial dislocations by grain boundaries in nanocrystalline metals

A theoretical model is proposed to describe the emission of partial dislocations by grain boundaries in nanocrystalline materials during plastic deformation. Partial dislocations are assumed to be emitted during the motion of grain-boundary disclinations, which are carriers of rotational plastic deformation. The ranges of the parameters of a defect structure in which the emission of partial dislocations by grain boundaries in nanocrystalline metals are energetically favorable are calculated. It is shown that, as the size of a grain decreases, the emission of partial dislocations by its boundary becomes more favorable as compared to the emission of perfect lattice dislocations.     

Observation and investigation of graphite superlattice boundaries by scanning tunneling microscopy

In this article, we report on scanning tunneling microscopy (STM) observations of several different kinds of superlattice boundaries on highly-oriented pyrolytic graphite (HOPG) including an array of bead-like structures, a monolayer deep trench, a zig-zag shaped termination, and a plain boundary without features. Results of a simulation model show that a top rotated graphite layer with a straight boundary does not necessarily lead to the zig-zag shaped boundary of the resulting superlattice as has been previously claimed. The formation of the bead-like, trench, and zig-zag shaped boundaries is explained from the energetic point of view. Our study also shows evidence for the superlattice-mediated observation of a low-angle grain boundary with a varying tilt angle. A relationship between the periodicity of the boundary dislocations and the periodicity of the superlattice across the boundary is derived. The result of this work is important for an understanding of superlattices on graphite whose origin is not yet completely understood.     

Investigation of grain boundary activity in nanocrystalline Al under an indenter by using a multiscale method

Grain boundary activity in nanocrystalline Al under an indenter is studied by using a multiscale method.It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations.The transition processes might result in grain coarsening and refinement events.Dislocation reflection generated by a piece of stable grain boundary is also observed,because of the complex local atomic structure within the nanocrystalline Al.This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.     

Generation of glide split-dislocation half-loops by grain boundaries in nanocrystalline Al

A three-dimensional model for the generation of split dislocations by grain boundaries in nanocrystalline A1 is proposed. In terms of this model, rectangular glide split-dislocation half-loops nucleate at glide lattice dislocation loops pressed to grain boundaries by an applied stress. The level of the applied stress and the grain size at which the emission of such dislocation half-loops becomes energetically favorable are determined. The dependences of the stacking-fault width on the grain size and the applied stress are found. The anomalously wide stacking faults experimentally detected in nanocrystalline A1 are shown to be caused by high internal stresses forming in the stages of preparation, treatment, or local loading of nanocrystalline samples.     

Grain boundary sliding and lattice dislocation emission in nanocrystalline materials under plastic deformation

A theoretical model is proposed to describe the physical mechanisms of hardening and softening of nanocrystalline materials during superplastic deformation. According to this model, triple interface junctions are obstacles to glide motion of grain boundary dislocations, which are carriers of grain boundary glide deformation. Transformations of an ensemble of grain boundary dislocations that occur at triple interface junctions bring about the formation of partial dislocations and the local migration of triple junctions. The energy characteristics of these transformations are considered. Pileups of partial dislocations at triple junctions cause hardening and initiate intragrain lattice sliding. When the Burgers vectors of partial dislocations reach a critical value, lattice dislocations are emitted and glide into adjacent grains, thereby smoothing the hardening effect. The local migration of triple interface junctions (caused by grain boundary sliding) and the emission of lattice dislocations bring about softening of a nanocrystalline material. The flow stress is found as a function of the total plastic strain, and the result agrees well with experimental data.     

Elliptic nanopores in deformed nanocrystalline and nanocomposite materials

A theoretical model is suggested which describes the nucleation of nanoscale pores (nanopores) of elliptic shape in deformed nanocrystalline and nanocomposite materials. In the framework of the model, elliptic nanopores in nanocrystalline and nanocomposite materials nucleate at interfaces in the stress fields of interfacial edge dislocations with large Burgers vectors. When elliptic nanopores nucleate, they remove the cores of interfacial dislocations. The stress field and energy of such dislocated elliptic nanopores are calculated, and their equilibrium sizes and shape parameters are revealed. It is theoretically shown that the elliptic shape of nanopores is due to the effects of interfaces (grain and interphase boundaries) on fracture processes at the nanoscale level.     

Investigation of activities of grain boundaries in nanocrystalline Al under an indenter by a multiscale method

Activities of grain boundaries in nanocrystalline Al under an indenter are studied by a multiscale method. It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations. The transition processes might result in grain coarsening and refinement events. Dislocation reflection generated by a piece of stable grain boundary is also observed, because of the complex local atomic structure within the nanocrystalline Al. This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.     

Nanovoid generation due to intergrain sliding in nanocrystalline materials

A theoretical model is suggested which describes the generation of nanoscale voids (nanovoids) at grain boundaries (GBs) in deformed nanocrystalline and nanocomposite materials. In the framework of the model, nanovoids are generated in the stress fields of the dislocations characterized by large Burgers vectors and formed at GB steps and triple junctions due to intense intergrain sliding. The model accounts for experimental observations of nanovoids at GBs in deformed nanomaterials, reported in the literature.     

Heterophase dislocations — An approach towards interpreting high temperature grain boundary behavior

When the conditions of full thermodynamic equilibrium are added to the conventional linear elastic theory of dislocations a hybrid concept of “heterophase” dislocations arises. As developed here, heterophase dislocation theory provides a self-consistent method for calculating the core configuration, energy, and stress-strain field which minimize the thermodynamic potential of a dislocated crystal. Simple grain boundaries in crystals near the melting point are treated as constrained arrays of heterophase misfit dislocations with a liquid-like core phase similar to, but not identical with the properties of ordinary liquid phase. Measurements of the properties and behavior of {011̄} tilt boundaries in bismuth crystals near the melting point show that the new theory accounts accurately for the energetic dependence on tilt misorientation in the range 0° to 6°, and then deviates from the observed dependence. The new theory also permits prediction of a structural transition in grain boundaries which is extremely sensitive to the density of misfit dislocations. This transition, predicted to occur in bismuth at a tilt misorientation of 15° was also confirmed by hot-stage electron microscopy.     

Multiscale model of deformed polycrystals. Hall-Petch problem

The paper puts forward a multiscale model of deformed polycrystals according to which the basis for self-consistent deformation of grains is rotational wave flows of planar structural transformations at their boundaries. Computer-aided engineering of grain boundaries reveals two types of rotational wave flows defined by the misorientation angle of adjacent grains. Grain boundary flows of the first type develop at low-angle boundaries and feature low curvature. These flows generate dislocations in the grain bulk and the Hall-Petch equation for them has the form σ=σ₀+kd^?1/2. Grain boundary flows of the second type develop at high-angle boundaries and feature high curvature. These flows generate curvature bands in near-boundary zones and inject them into the grain bulk, resulting in fragmentation of grains and breakdown of translation invariance. For such self-consistency of grains in a polycrystal, the Hall-Petch equation has the form σ=σ₀+kd^?1. Experimental data in support of the proposed multiscale model are presented.